3，4，5，6-Tetrafluorobenzene-1，2-diamine - ≥95% , CAS No.2993-07-9

CAS: 2993-07-9 Cat. No.: T700750 Molecular Weight: 180.10 EC Number: 845-980-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)F)F)N)N
• IUPAC Name: 3,4,5,6-tetrafluorobenzene-1,2-diamine
• InChIKey: PEMNTZYICNLRSQ-UHFFFAOYSA-N
• INCHI: 1S/C6H4F4N2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H2
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)F)F)N)N
• Molecular Weight: 180.10

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines
        • Level5 Phenylenediamines
          • Level6 O-phenylenediamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Phenylenediamines
• Direct Parent: O-phenylenediamines
• Alternative Parents: Fluorobenzenes Aryl fluorides Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-phenylenediamine - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-phenylenediamines. These are aromatic compound containing a benzene ring which carries 2 amino groups, at the 1- and 2-positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 130-132℃
• Molecular Weight: 180.100 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 180.031 Da
• Monoisotopic Mass: 180.031 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1